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COMGENEX-ZINC06689337

 MMsINC code: MMs01184457
Type: Neutral
Formula: C28H35N3O
SMILES:   O=C(N(Cc1nccn1Cc1c(cc(cc1C)C)C)C1CCCCC1)c1ccc(cc1)C
InChI:   InChI=1/C28H35N3O/c1-20-10-12-24(13-11-20)28(32)31(25-8-6-5-7-9-25)19-27-29-14-15-30(27)18-26-22(3)16-21(2)17-23(26)4/h10-17,25H,5-9,18-19H2,1-4H3

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Potential Energy
Epot(MMFF94)=364.01 kcal/mol

MOE's Descriptors


 Physical Properties
  Molecular Weight: 429.608 g/mol  logS: -6.65769  SlogP: 6.67298  Reactive groups: 0
 
 Topological Properties
  Globularity: 0.129402  Sterimol/B1: 2.14557  Sterimol/B2: 4.68067  Sterimol/B3: 4.73014
  Sterimol/B4: 9.78899  Sterimol/L: 16.6904 
 
 Surface and Volume Properties
  Accessible surface: 680.601  Positive charged surface: 471.489  Negative charged surface: 209.112  Volume: 447.875
  Hydrophobic surface: 627.941  Hydrophilic surface: 52.66
 
 Pharmacophoric Properties
  Hydrogen bond donors: 0  Hydrogen bond acceptors: 2  Acid groups: 0  Basic groups: 0
  Chiral centers: 0
 
 Drug- and Lead-like Properties
  Lipinski's drug-like rule: 1  Violations of Lipinski's rule: 1  Oprea's lead like rule: 1
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Ions/Tautomers related molecules: no related molecules available.